Vibrational Frequencies calculated at B3LYP/6-31G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Ag |
3721 |
3573 |
0.00 |
|
|
|
2 |
Ag |
3586 |
3443 |
0.00 |
|
|
|
3 |
Ag |
1827 |
1755 |
0.00 |
|
|
|
4 |
Ag |
1612 |
1548 |
0.00 |
|
|
|
5 |
Ag |
1424 |
1368 |
0.00 |
|
|
|
6 |
Ag |
1111 |
1067 |
0.00 |
|
|
|
7 |
Ag |
770 |
740 |
0.00 |
|
|
|
8 |
Ag |
532 |
511 |
0.00 |
|
|
|
9 |
Ag |
399 |
383 |
0.00 |
|
|
|
10 |
Au |
688 |
661 |
0.70 |
|
|
|
11 |
Au |
480 |
461 |
200.01 |
|
|
|
12 |
Au |
327 |
314 |
356.37 |
|
|
|
13 |
Au |
94 |
90 |
0.71 |
|
|
|
14 |
Bg |
816 |
784 |
0.00 |
|
|
|
15 |
Bg |
671 |
644 |
0.00 |
|
|
|
16 |
Bg |
332 |
319 |
0.00 |
|
|
|
17 |
Bu |
3721 |
3573 |
150.48 |
|
|
|
18 |
Bu |
3586 |
3443 |
116.69 |
|
|
|
19 |
Bu |
1799 |
1727 |
566.50 |
|
|
|
20 |
Bu |
1613 |
1549 |
332.56 |
|
|
|
21 |
Bu |
1324 |
1271 |
130.13 |
|
|
|
22 |
Bu |
1103 |
1059 |
9.07 |
|
|
|
23 |
Bu |
574 |
551 |
22.95 |
|
|
|
24 |
Bu |
278 |
267 |
39.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16192.6 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 15549.7 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.545 |
-0.851 |
|
0.548 |
2 |
C |
0.545 |
0.372 |
|
0.573 |
3 |
O |
-0.523 |
0.419 |
|
-0.500 |
4 |
O |
-0.523 |
-0.851 |
|
-0.508 |
5 |
N |
-0.740 |
0.419 |
|
-0.860 |
6 |
N |
-0.740 |
0.372 |
|
-0.871 |
7 |
H |
0.348 |
0.576 |
|
0.426 |
8 |
H |
0.370 |
-0.517 |
|
0.382 |
9 |
H |
0.348 |
0.576 |
|
0.428 |
10 |
H |
0.370 |
-0.517 |
|
0.383 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
0.000 |
0.000 |
CHELPG |
0.000 |
0.000 |
0.003 |
0.003 |
AIM |
|
|
|
|
ESP |
0.002 |
0.003 |
0.000 |
0.004 |
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
144.682 |
(<r2>)1/2 |
12.028 |